(2R)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide

C16H15FN6O2S — CID 7111909

IUPAC(2R)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide
SMILESCC(=O)[C@@H](Sc1ncnc2c1nnn2-c1ccc(F)cc1)C(=O)N(C)C
InChIInChI=1S/C16H15FN6O2S/c1-9(24)13(16(25)22(2)3)26-15-12-14(18-8-19-15)23(21-20-12)11-6-4-10(17)5-7-11/h4-8,13H,1-3H3/t13-/m1/s1
InChIKeyFSIFJWLEOJOTCN-CYBMUJFWSA-N
MW374.40 g/mol
LogP1.49
Rot. Bonds5

About (2R)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide

(2R)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide (PubChem CID 7111909) has the molecular formula C16H15FN6O2S and a molecular weight of 374.40 g/mol. Its IUPAC name is (2R)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide.

Molecular Properties

Compound Name(2R)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide
PubChem CID7111909
Molecular FormulaC16H15FN6O2S
Molecular Weight374.40 g/mol
Exact Mass374.10
IUPAC Name(2R)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide
SMILESCC(=O)[C@@H](Sc1ncnc2c1nnn2-c1ccc(F)cc1)C(=O)N(C)C
InChIInChI=1S/C16H15FN6O2S/c1-9(24)13(16(25)22(2)3)26-15-12-14(18-8-19-15)23(21-20-12)11-6-4-10(17)5-7-11/h4-8,13H,1-3H3/t13-/m1/s1
InChIKeyFSIFJWLEOJOTCN-CYBMUJFWSA-N
XLogP1.49
TPSA93.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-N,N-dimethyl-3-oxo-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylbutanamide
CID 7163391
N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554522
(2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7163422
2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-phenylethanone
CID 7118966
methyl 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 43955252
ethyl (2R)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7163411
(2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7163426
ethyl (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7163412
2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetonitrile
CID 7163443
N-(2,5-dimethylphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 7118932
1-(2,3-dihydroindol-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
CID 7118926
N-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554513

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide?
The IUPAC name of (2R)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide (CID 7111909) is (2R)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide.
What is the SMILES notation for (2R)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide?
The canonical SMILES for (2R)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide is CC(=O)[C@@H](Sc1ncnc2c1nnn2-c1ccc(F)cc1)C(=O)N(C)C.
What is the InChIKey of (2R)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide?
The InChIKey is FSIFJWLEOJOTCN-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H15FN6O2S/c1-9(24)13(16(25)22(2)3)26-15-12-14(18-8-19-15)23(21-20-12)11-6-4-10(17)5-7-11/h4-8,13H,1-3H3/t13-/m1/s1.
What are the key properties of (2R)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide?
(2R)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide has a molecular weight of 374.40 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide is sourced from PubChem (CID 7111909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).